I was so glad that Prof. J F W
Mosselmans gave me advice about
EXAFS analysis of complex solution system in last time.
Here i have an another question about how to bulit ATOM to obtain FEFF by using DFT
model.
When getting a reasonable zinc complex model caculated by Density
Functional Theory, i wish use it to clarify the experimental EXAFS data. But i
don't know how to bulit ATOM file using this model. Except for the coordinates
in the DFT output file, i don't know how to get the other structure information
including space, cell parameter etc.
*********************************
title=name
space=?
a=? b=? c=?
alpha=? beta=? gamma=? ( How to get these
data? )
rmax = 8.0
core = Zn1
atom
Zn 0 -0.25 -0.125 Zn1 1 (I can get the atom
coordinates from the DFT output file)
.......
*******************************
Is there any other methods to create the corresponding ATOM file?
Thank you very
much.
winejar
2012-03-09
发件人： Takahide Yamaguchi
发送时间： 2012-03-08 16:00:36
收件人： ifeffit
抄送：
主题： [Ifeffit] what is the
reasonable arc-tan for edge jump
Dear all,
I was so glad that Bruce and
Zajac gave me advice about MS path treatment in last time.
Thank you very
much.
Now, I am working on analysis of Cu K edge by using EDG_FIT,
following previous papers.
I am wondering if someone gave me comment about
current problem for me.
And my question about XANES analysis is "what the
reasonable arc-tan is as a back ground of XANES."
In previous some
papers, Cu K edge were deconvoluted by assuming arc-tan edge jump
function.
But I couldn't found the reasonable mention for the shape of
arc-tan.
For example of Cu(II), one paper (1), which has interest in the
metalloproteins active site,
the arc-tan were positioned around 8992 eV with
5 eV hwhm approximatly.
But in another paper (2), which reported about high
valence Cu(III),
the arc-tan for Cu(II) complex looks having narrow hwhm at
higher positons (around at 8984 eV).
(1) J. Phys. Chem. B 2000,
104,10814-10819
(2) JACS 2000, 122, 5775-5787
Are there
any reason which can explain these difference?
I hope any comment and
advice.
Takahide